2-benzyl-7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methylpyrazolo[3,4-f][3,1]benzoxazin-9-one

C26H16ClF3N6O2 — CID 167443092

IUPAC2-benzyl-7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methylpyrazolo[3,4-f][3,1]benzoxazin-9-one
SMILESCc1cc2cn(Cc3ccccc3)nc2c2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C26H16ClF3N6O2/c1-14-10-16-13-35(12-15-6-3-2-4-7-15)34-22(16)20-21(14)32-24(38-25(20)37)18-11-19(26(28,29)30)33-36(18)23-17(27)8-5-9-31-23/h2-11,13H,12H2,1H3
InChIKeySTTCXDOHTSCXSE-UHFFFAOYSA-N
MW536.90 g/mol
LogP5.81
Rot. Bonds4

About 2-benzyl-7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methylpyrazolo[3,4-f][3,1]benzoxazin-9-one

2-benzyl-7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methylpyrazolo[3,4-f][3,1]benzoxazin-9-one (PubChem CID 167443092) has the molecular formula C26H16ClF3N6O2 and a molecular weight of 536.90 g/mol. Its IUPAC name is 2-benzyl-7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methylpyrazolo[3,4-f][3,1]benzoxazin-9-one.

Molecular Properties

Compound Name2-benzyl-7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methylpyrazolo[3,4-f][3,1]benzoxazin-9-one
PubChem CID167443092
Molecular FormulaC26H16ClF3N6O2
Molecular Weight536.90 g/mol
Exact Mass536.10
IUPAC Name2-benzyl-7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methylpyrazolo[3,4-f][3,1]benzoxazin-9-one
SMILESCc1cc2cn(Cc3ccccc3)nc2c2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C26H16ClF3N6O2/c1-14-10-16-13-35(12-15-6-3-2-4-7-15)34-22(16)20-21(14)32-24(38-25(20)37)18-11-19(26(28,29)30)33-36(18)23-17(27)8-5-9-31-23/h2-11,13H,12H2,1H3
InChIKeySTTCXDOHTSCXSE-UHFFFAOYSA-N
XLogP5.81
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.90
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 69194191
7-[1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one
CID 70986839
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-6-(trifluoromethyl)-3,1-benzoxazin-4-one
CID 168933126
6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 21113390
7-[3-[(4-chlorophenyl)methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-methyl-2H-triazolo[4,5-f][3,1]benzoxazin-9-one
CID 167443097
6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;N-[4-chloro-2-methyl-6-(oxetan-2-ylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 159139297
methyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate
CID 168933118
6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 59530052
2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile
CID 141257181
8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
CID 66853885
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-ethyl-3,1-benzoxazin-4-one
CID 66854279
6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 151289523

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methylpyrazolo[3,4-f][3,1]benzoxazin-9-one?
The IUPAC name of 2-benzyl-7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methylpyrazolo[3,4-f][3,1]benzoxazin-9-one (CID 167443092) is 2-benzyl-7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methylpyrazolo[3,4-f][3,1]benzoxazin-9-one.
What is the SMILES notation for 2-benzyl-7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methylpyrazolo[3,4-f][3,1]benzoxazin-9-one?
The canonical SMILES for 2-benzyl-7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methylpyrazolo[3,4-f][3,1]benzoxazin-9-one is Cc1cc2cn(Cc3ccccc3)nc2c2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12.
What is the InChIKey of 2-benzyl-7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methylpyrazolo[3,4-f][3,1]benzoxazin-9-one?
The InChIKey is STTCXDOHTSCXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF3N6O2/c1-14-10-16-13-35(12-15-6-3-2-4-7-15)34-22(16)20-21(14)32-24(38-25(20)37)18-11-19(26(28,29)30)33-36(18)23-17(27)8-5-9-31-23/h2-11,13H,12H2,1H3.
What are the key properties of 2-benzyl-7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methylpyrazolo[3,4-f][3,1]benzoxazin-9-one?
2-benzyl-7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methylpyrazolo[3,4-f][3,1]benzoxazin-9-one has a molecular weight of 536.90 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methylpyrazolo[3,4-f][3,1]benzoxazin-9-one is sourced from PubChem (CID 167443092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).